Chlorine in PDB 7gev: Group Deposition Sars-Cov-2 Main Protease in Complex with Inhibitors From the Covid Moonshot -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Alp-Pos-F13221E1-4 (Mpro-X11513)

Enzymatic activity of Group Deposition Sars-Cov-2 Main Protease in Complex with Inhibitors From the Covid Moonshot -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Alp-Pos-F13221E1-4 (Mpro-X11513)

All present enzymatic activity of Group Deposition Sars-Cov-2 Main Protease in Complex with Inhibitors From the Covid Moonshot -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Alp-Pos-F13221E1-4 (Mpro-X11513):
3.4.22.69;

Protein crystallography data

The structure of Group Deposition Sars-Cov-2 Main Protease in Complex with Inhibitors From the Covid Moonshot -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Alp-Pos-F13221E1-4 (Mpro-X11513), PDB code: 7gev was solved by D.Fearon, A.Aimon, J.C.Aschenbrenner, B.H.Balcomb, F.K.R.Bertram, J.Brandao-Neto, A.Dias, A.Douangamath, L.Dunnett, A.S.Godoy, T.J.Gorrie-Stone, L.Koekemoer, T.Krojer, R.M.Lithgo, P.Lukacik, P.G.Marples, H.Mikolajek, E.Nelson, C.D.Owen, A.J.Powell, V.L.Rangel, R.Skyner, C.M.Strain-Damerell, W.Thompson, C.W.E.Tomlinson, C.Wild, M.A.Walsh, F.Von Delft, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	55.21 / 1.54
*Space group*	C 1 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	113.35, 53.023, 44.436, 90, 103.06, 90
*R / R_free (%)*	18.9 / 21.5

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Group Deposition Sars-Cov-2 Main Protease in Complex with Inhibitors From the Covid Moonshot -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Alp-Pos-F13221E1-4 (Mpro-X11513) (pdb code 7gev). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Group Deposition Sars-Cov-2 Main Protease in Complex with Inhibitors From the Covid Moonshot -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Alp-Pos-F13221E1-4 (Mpro-X11513), PDB code: 7gev:

Chlorine binding site 1 out of 1 in 7gev

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Chlorine Binding Sites List in 7gev

Chlorine binding site 1 out of 1 in the Group Deposition Sars-Cov-2 Main Protease in Complex with Inhibitors From the Covid Moonshot -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Alp-Pos-F13221E1-4 (Mpro-X11513)

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Group Deposition Sars-Cov-2 Main Protease in Complex with Inhibitors From the Covid Moonshot -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Alp-Pos-F13221E1-4 (Mpro-X11513) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl404 b:34.9 occ:0.62	CL	A:NW0404	0.0	34.9	0.6
	C13	A:NW0404	1.7	32.7	0.6
	C14	A:NW0404	2.7	31.4	0.6
	C12	A:NW0404	2.7	31.8	0.6
	O	A:HOH738	2.9	45.0	1.0
	CB	A:MET49	3.2	45.5	1.0
	O	A:THR45	3.4	40.5	1.0
	CB	A:CYS44	3.6	27.1	1.0
	CA	A:MET49	3.8	43.6	1.0
	C11	A:NW0404	4.0	31.0	0.6
	C9	A:NW0404	4.0	29.8	0.6
	N	A:MET49	4.2	44.0	1.0
	CG	A:MET49	4.4	49.9	1.0
	C	A:THR45	4.4	40.2	1.0
	C10	A:NW0404	4.5	30.5	0.6
	O	A:CYS44	4.5	30.5	1.0
	C	A:CYS44	4.5	30.3	1.0
	CA	A:CYS44	4.7	26.6	1.0
	O	A:HIS41	4.7	18.1	1.0
	SG	A:CYS44	4.8	29.9	1.0
	N	A:THR45	4.9	33.3	1.0
	SD	A:MET49	5.0	60.2	1.0
	CB	A:HIS41	5.0	16.5	1.0

Reference:

M.L.Boby, D.Fearon, M.Ferla, M.Filep, L.Koekemoer, M.C.Robinson, The Covid Moonshot Consortium, J.D.Chodera, A.A.Lee, N.London, A.Von Delft, F.Von Delft. Open Science Discovery of Potent Noncovalent Sars-Cov-2 Main Protease Inhibitors Science 2023.
ISSN: ESSN 1095-9203
DOI: 10.1126/SCIENCE.ABO7201

Page generated: Sun Jul 13 01:23:38 2025

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